1-[(3S)-pyrrolidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea;trihydrochloride

C17H31Cl3N6O2Si — CID 67386331

IUPAC1-[(3S)-pyrrolidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea;trihydrochloride
SMILESC[Si](C)(C)CCOCn1ccc2nc(NC(=O)N[C@H]3CCNC3)cnc21.Cl.Cl.Cl
InChIInChI=1S/C17H28N6O2Si.3ClH/c1-26(2,3)9-8-25-12-23-7-5-14-16(23)19-11-15(21-14)22-17(24)20-13-4-6-18-10-13;;;/h5,7,11,13,18H,4,6,8-10,12H2,1-3H3,(H2,20,21,22,24);3*1H/t13-;;;/m0.../s1
InChIKeyZPBNWHYJFAMJFR-JEZXJMRTSA-N
MW485.92 g/mol
LogP3.49
Rot. Bonds7

About 1-[(3S)-pyrrolidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea;trihydrochloride

1-[(3S)-pyrrolidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea;trihydrochloride (PubChem CID 67386331) has the molecular formula C17H31Cl3N6O2Si and a molecular weight of 485.92 g/mol. Its IUPAC name is 1-[(3S)-pyrrolidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea;trihydrochloride.

Molecular Properties

Compound Name1-[(3S)-pyrrolidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea;trihydrochloride
PubChem CID67386331
Molecular FormulaC17H31Cl3N6O2Si
Molecular Weight485.92 g/mol
Exact Mass484.13
IUPAC Name1-[(3S)-pyrrolidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea;trihydrochloride
SMILESC[Si](C)(C)CCOCn1ccc2nc(NC(=O)N[C@H]3CCNC3)cnc21.Cl.Cl.Cl
InChIInChI=1S/C17H28N6O2Si.3ClH/c1-26(2,3)9-8-25-12-23-7-5-14-16(23)19-11-15(21-14)22-17(24)20-13-4-6-18-10-13;;;/h5,7,11,13,18H,4,6,8-10,12H2,1-3H3,(H2,20,21,22,24);3*1H/t13-;;;/m0.../s1
InChIKeyZPBNWHYJFAMJFR-JEZXJMRTSA-N
XLogP3.49
TPSA93.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.92
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

1-(azepan-3-yl)-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea
CID 67385496
1-[(1R,3R)-3-aminocyclopentyl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea
CID 67431269
1-(piperidin-2-ylmethyl)-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea;dihydrochloride
CID 67385466
1-[(1S,3S)-3-(1,3-dioxoisoindol-2-yl)cyclopentyl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea
CID 86642313
1-(1-propan-2-ylsulfonylpiperidin-3-yl)-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea
CID 67385861
1-[(1-acetylpiperidin-4-yl)methyl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea
CID 67385825
tert-butyl 3-[[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]carbamoylamino]azepane-1-carboxylate
CID 67385442
1-(2-oxo-1-pyrrolidin-2-ylpropyl)-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea
CID 67385980
1-[1-(1-cyclopropyl-2,2,2-trifluoroethyl)sulfonylpiperidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea
CID 67386073
tert-butyl 4-methyl-5-[[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]carbamoylamino]azepane-1-carboxylate
CID 67386251
tert-butyl 3-[[[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]carbamoylamino]methyl]piperidine-1-carboxylate
CID 67385024
1-cyclohexyl-3-methylcyclohex-4-ene-1,3-dicarboxylic acid;[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea
CID 175272598

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-pyrrolidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea;trihydrochloride?
The IUPAC name of 1-[(3S)-pyrrolidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea;trihydrochloride (CID 67386331) is 1-[(3S)-pyrrolidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea;trihydrochloride.
What is the SMILES notation for 1-[(3S)-pyrrolidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea;trihydrochloride?
The canonical SMILES for 1-[(3S)-pyrrolidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea;trihydrochloride is C[Si](C)(C)CCOCn1ccc2nc(NC(=O)N[C@H]3CCNC3)cnc21.Cl.Cl.Cl.
What is the InChIKey of 1-[(3S)-pyrrolidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea;trihydrochloride?
The InChIKey is ZPBNWHYJFAMJFR-JEZXJMRTSA-N. The full InChI is InChI=1S/C17H28N6O2Si.3ClH/c1-26(2,3)9-8-25-12-23-7-5-14-16(23)19-11-15(21-14)22-17(24)20-13-4-6-18-10-13;;;/h5,7,11,13,18H,4,6,8-10,12H2,1-3H3,(H2,20,21,22,24);3*1H/t13-;;;/m0.../s1.
What are the key properties of 1-[(3S)-pyrrolidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea;trihydrochloride?
1-[(3S)-pyrrolidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea;trihydrochloride has a molecular weight of 485.92 g/mol, XLogP of 3.49, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-pyrrolidin-3-yl]-3-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]urea;trihydrochloride is sourced from PubChem (CID 67386331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).